Ethyl[(4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetate

HCID 86644030

Grundinformationen

Standard-SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(OCC(=O)OCC)CC2)c2nc(C)nn12
InChIKey
COLITSQRNXUIFR-UHFFFAOYSA-N
Summenformel
C33H37N5O4
Durchschnittliche Molmasse
567,7 g/mol
Monoisotopische Masse
567,28455468

Namen und Bezeichner

Bevorzugter Name
Ethyl[(4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetate
IUPAC
ethyl 2-[4-[6-[[4-(2-cyanophenyl)phenyl]methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetate

Namen und Synonyme

COLITSQRNXUIFR-MCZWQBSQSA-NCOLITSQRNXUIFR-UHFFFAOYSA-Nethyl [(4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetateethyl [(trans-4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetateEthyl[(4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetateethyl[(trans-4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-2-methyl-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]acetate

Datenbank-Bezeichner

PubChem CID
86644030

Eigenschaften

Berechnete Struktureigenschaften

XLogP
6
Polarare Oberfläche (TPSA)
110 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
7
Frei drehbare Bindungen
11
Schwere Atome
42

Zugehörige Reaktionen

16

Notizen zur Verbindung

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